A1CDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | O03 | sing | 1.43Å | 1.39Å | |
| O03 | C04 | sing | 1.36Å | 1.40Å | |
| O13 | C12 | doub | 1.22Å | 1.19Å | |
| C11 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.36Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.48Å | 1.52Å | |
| C12 | N14 | sing | 1.35Å | 1.45Å | |
| C10 | C08 | doub | 1.40Å | 1.39Å | Aromatic |
| N15 | N14 | sing | 1.40Å | 1.41Å | |
| N15 | S16 | sing | 1.66Å | 1.71Å | |
| O18 | S16 | doub | 1.42Å | 1.47Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| S16 | O17 | doub | 1.42Å | 1.46Å | |
| S16 | C19 | sing | 1.76Å | 1.81Å | |
| C08 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | F09 | sing | 1.35Å | 1.37Å | |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.37Å | 1.39Å | Aromatic |
| C21 | N25 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.41Å | 1.36Å | Aromatic |
| C26 | C22 | sing | 1.40Å | 1.42Å | Aromatic |
| N25 | C24 | sing | 1.37Å | 1.33Å | Aromatic |
| C22 | C23 | sing | 1.47Å | 1.41Å | Aromatic |
| C24 | C23 | doub | 1.34Å | 1.38Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å | |
| N15 | H17 | sing | 0.97Å | 1.00Å | |
| N25 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 106.2° | 109.4° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.4° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C01 | C02 | H7 | 110.3° | 109.4° |
| C01 | C02 | H8 | 110.3° | 109.5° |
| C02 | O03 | C04 | 116.2° | 117.0° |
| O03 | C02 | H7 | 110.3° | 109.5° |
| O03 | C02 | H8 | 110.3° | 109.5° |
| O03 | C04 | C11 | 116.7° | 120.0° |
| O03 | C04 | C05 | 122.9° | 119.9° |
| O13 | C12 | C10 | 119.6° | 120.0° |
| O13 | C12 | N14 | 122.4° | 120.0° |
| C04 | C11 | C10 | 120.2° | 119.8° |
| C11 | C04 | C05 | 120.3° | 120.1° |
| C04 | C11 | H13 | 119.9° | 120.1° |
| C11 | C10 | C12 | 118.1° | 120.2° |
| C11 | C10 | C08 | 120.5° | 119.7° |
| C10 | C11 | H13 | 119.9° | 120.1° |
| C04 | C05 | C06 | 119.3° | 120.3° |
| C04 | C05 | H9 | 120.4° | 119.8° |
| C10 | C12 | N14 | 118.0° | 120.0° |
| C12 | C10 | C08 | 121.3° | 120.1° |
| C12 | N14 | N15 | 122.9° | 120.0° |
| C12 | N14 | H16 | 118.5° | 120.0° |
| C10 | C08 | C06 | 119.9° | 119.9° |
| C10 | C08 | F09 | 121.0° | 120.0° |
| N14 | N15 | S16 | 117.0° | 120.0° |
| N15 | N14 | H16 | 118.6° | 120.0° |
| N14 | N15 | H17 | 107.5° | 120.0° |
| N15 | S16 | O18 | 111.1° | 106.4° |
| N15 | S16 | O17 | 111.1° | 106.4° |
| N15 | S16 | C19 | 114.5° | 107.2° |
| S16 | N15 | H17 | 107.6° | 120.1° |
| O18 | S16 | O17 | 101.5° | 123.2° |
| O18 | S16 | C19 | 111.3° | 106.4° |
| C05 | C06 | C08 | 119.8° | 120.1° |
| C05 | C06 | C07 | 121.4° | 119.9° |
| C06 | C05 | H9 | 120.4° | 119.9° |
| O17 | S16 | C19 | 106.4° | 106.4° |
| S16 | C19 | C20 | 118.6° | 119.7° |
| S16 | C19 | C27 | 120.3° | 119.7° |
| C06 | C08 | F09 | 119.2° | 120.1° |
| C08 | C06 | C07 | 118.8° | 119.9° |
| C06 | C07 | H10 | 109.5° | 109.5° |
| C06 | C07 | H11 | 109.5° | 109.4° |
| C06 | C07 | H12 | 109.4° | 109.5° |
| C20 | C19 | C27 | 121.0° | 120.7° |
| C19 | C20 | C21 | 120.1° | 119.8° |
| C19 | C20 | H1 | 120.0° | 120.1° |
| C19 | C27 | C26 | 118.5° | 120.6° |
| C19 | C27 | H15 | 120.8° | 119.7° |
| C20 | C21 | N25 | 130.9° | 133.5° |
| C20 | C21 | C22 | 119.5° | 119.3° |
| C21 | C20 | H1 | 119.9° | 120.1° |
| C27 | C26 | C22 | 120.8° | 119.7° |
| C27 | C26 | H3 | 119.6° | 120.2° |
| C26 | C27 | H15 | 120.7° | 119.7° |
| N25 | C21 | C22 | 109.6° | 107.2° |
| C21 | N25 | C24 | 108.7° | 109.9° |
| C21 | N25 | H18 | 125.7° | 125.1° |
| C21 | C22 | C26 | 120.0° | 120.0° |
| C21 | C22 | C23 | 105.9° | 106.0° |
| C26 | C22 | C23 | 134.1° | 134.0° |
| C22 | C26 | H3 | 119.6° | 120.1° |
| N25 | C24 | C23 | 108.6° | 109.9° |
| N25 | C24 | H2 | 125.7° | 125.1° |
| C24 | N25 | H18 | 125.7° | 125.0° |
| C22 | C23 | C24 | 107.2° | 107.0° |
| C22 | C23 | H14 | 126.4° | 126.5° |
| C23 | C24 | H2 | 125.7° | 125.0° |
| C24 | C23 | H14 | 126.4° | 126.6° |
| H4 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H7 | C02 | H8 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.4° | 109.5° |
| H10 | C07 | H12 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H7 | 119.5° | 119.9° |
| C01 | C02 | O03 | H8 | 119.5° | 120.0° |
| C01 | C02 | O03 | C04 | 150.7° | 180.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.1° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | H7 | H8 | 121.5° | 120.0° |
| C02 | O03 | C04 | C11 | 126.0° | 0.1° |
| C02 | O03 | C04 | C05 | 55.1° | 180.0° |
| O03 | C02 | C01 | H4 | 180.0° | 180.0° |
| O03 | C02 | C01 | H5 | 60.0° | 60.0° |
| O03 | C02 | C01 | H6 | 60.0° | 60.0° |
| O03 | C02 | H7 | H8 | 121.5° | 120.1° |
| O03 | C04 | C11 | C05 | 178.9° | 179.9° |
| O03 | C04 | C11 | C10 | 178.2° | 179.9° |
| O03 | C04 | C05 | C06 | 178.9° | 180.0° |
| C04 | O03 | C02 | H7 | 89.9° | 60.1° |
| C04 | O03 | C02 | H8 | 31.2° | 60.0° |
| O03 | C04 | C05 | H9 | 1.2° | 0.1° |
| O03 | C04 | C11 | H13 | 1.8° | 0.1° |
| O13 | C12 | C10 | C11 | 39.9° | 179.7° |
| O13 | C12 | C10 | N14 | 179.2° | 180.0° |
| O13 | C12 | C10 | C08 | 140.9° | 0.0° |
| O13 | C12 | N14 | N15 | 1.2° | 0.0° |
| O13 | C12 | N14 | H16 | 178.8° | 180.0° |
| C04 | C11 | C10 | H13 | 180.0° | 179.9° |
| C04 | C11 | C10 | C12 | 179.8° | 179.7° |
| C04 | C11 | C10 | C08 | 1.0° | 0.0° |
| C11 | C04 | C05 | C06 | 0.0° | 0.1° |
| C11 | C04 | C05 | H9 | 180.0° | 180.0° |
| C10 | C11 | C04 | C05 | 0.7° | 0.0° |
| C11 | C10 | C12 | C08 | 179.2° | 179.7° |
| C11 | C10 | C12 | N14 | 139.3° | 0.3° |
| C11 | C10 | C08 | C06 | 0.6° | 0.1° |
| C11 | C10 | C08 | F09 | 179.8° | 180.0° |
| C04 | C05 | C06 | H9 | 180.0° | 179.9° |
| C04 | C05 | C06 | C08 | 0.5° | 0.0° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C05 | C04 | C11 | H13 | 179.3° | 180.0° |
| C10 | C12 | N14 | N15 | 179.6° | 180.0° |
| C12 | C10 | C08 | C06 | 179.8° | 179.7° |
| C12 | C10 | C08 | F09 | 0.6° | 0.4° |
| C12 | C10 | C11 | H13 | 0.3° | 0.2° |
| C10 | C12 | N14 | H16 | 0.4° | 0.0° |
| N14 | C12 | C10 | C08 | 39.9° | 180.0° |
| C12 | N14 | N15 | H16 | 180.0° | 180.0° |
| C12 | N14 | N15 | S16 | 93.3° | 125.0° |
| C12 | N14 | N15 | H17 | 145.6° | 55.0° |
| C10 | C08 | C06 | C05 | 0.2° | 0.0° |
| C10 | C08 | C06 | F09 | 179.6° | 179.9° |
| C10 | C08 | C06 | C07 | 179.9° | 179.9° |
| C08 | C10 | C11 | H13 | 178.9° | 179.9° |
| N14 | N15 | S16 | H17 | 121.1° | 180.0° |
| N14 | N15 | S16 | O18 | 152.8° | 173.6° |
| N14 | N15 | S16 | O17 | 40.6° | 53.6° |
| N14 | N15 | S16 | C19 | 80.0° | 60.0° |
| N15 | S16 | O18 | O17 | 118.2° | 122.9° |
| N15 | S16 | O18 | C19 | 128.9° | 114.1° |
| N15 | S16 | O17 | C19 | 125.3° | 114.1° |
| N15 | S16 | C19 | C20 | 120.9° | 90.0° |
| N15 | S16 | C19 | C27 | 60.2° | 89.5° |
| S16 | N15 | N14 | H16 | 86.7° | 55.0° |
| O18 | S16 | O17 | C19 | 116.5° | 123.0° |
| O18 | S16 | C19 | C20 | 6.2° | 23.5° |
| O18 | S16 | C19 | C27 | 172.6° | 157.0° |
| O18 | S16 | N15 | H17 | 86.1° | 6.4° |
| C05 | C06 | C08 | C07 | 179.8° | 180.0° |
| C05 | C06 | C08 | F09 | 179.5° | 179.9° |
| C05 | C06 | C07 | H10 | 90.2° | 90.0° |
| C05 | C06 | C07 | H11 | 149.9° | 150.0° |
| C05 | C06 | C07 | H12 | 29.9° | 30.1° |
| O17 | S16 | C19 | C20 | 115.9° | 156.5° |
| O17 | S16 | C19 | C27 | 62.9° | 24.0° |
| O17 | S16 | N15 | H17 | 161.7° | 126.5° |
| S16 | C19 | C20 | C27 | 178.9° | 179.5° |
| S16 | C19 | C20 | C21 | 179.7° | 180.0° |
| S16 | C19 | C27 | C26 | 179.7° | 180.0° |
| S16 | C19 | C20 | H1 | 0.3° | 0.2° |
| S16 | C19 | C27 | H15 | 0.3° | 0.5° |
| C19 | S16 | N15 | H17 | 41.1° | 120.0° |
| C08 | C06 | C05 | H9 | 179.6° | 180.0° |
| C08 | C06 | C07 | H10 | 90.1° | 90.0° |
| C08 | C06 | C07 | H11 | 29.9° | 30.0° |
| C08 | C06 | C07 | H12 | 149.9° | 150.0° |
| F09 | C08 | C06 | C07 | 0.3° | 0.0° |
| C07 | C06 | C05 | H9 | 0.2° | 0.0° |
| C06 | C07 | H10 | H11 | 120.0° | 120.0° |
| C06 | C07 | H10 | H12 | 120.0° | 120.0° |
| C06 | C07 | H11 | H12 | 120.0° | 120.0° |
| C19 | C20 | C21 | H1 | 180.0° | 179.8° |
| C20 | C19 | C27 | C26 | 0.8° | 0.5° |
| C19 | C20 | C21 | N25 | 179.7° | 179.7° |
| C19 | C20 | C21 | C22 | 0.5° | 0.2° |
| C20 | C19 | C27 | H15 | 179.2° | 180.0° |
| C27 | C19 | C20 | C21 | 0.8° | 0.5° |
| C19 | C27 | C26 | H15 | 180.0° | 179.5° |
| C19 | C27 | C26 | C22 | 0.6° | 0.2° |
| C27 | C19 | C20 | H1 | 179.2° | 179.7° |
| C19 | C27 | C26 | H3 | 179.4° | 179.7° |
| C20 | C21 | N25 | C22 | 179.8° | 179.9° |
| C20 | C21 | C22 | C26 | 0.3° | 0.1° |
| C20 | C21 | N25 | C24 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 179.7° | 180.0° |
| C20 | C21 | N25 | H18 | 0.1° | 0.0° |
| C27 | C26 | C22 | C21 | 0.3° | 0.1° |
| C27 | C26 | C22 | H3 | 180.0° | 179.9° |
| C27 | C26 | C22 | C23 | 179.6° | 180.0° |
| N25 | C21 | C22 | C26 | 179.9° | 180.0° |
| C21 | N25 | C24 | H18 | 180.0° | 180.0° |
| N25 | C21 | C22 | C23 | 0.1° | 0.1° |
| C21 | N25 | C24 | C23 | 0.2° | 0.0° |
| N25 | C21 | C20 | H1 | 0.3° | 0.0° |
| C21 | N25 | C24 | H2 | 179.8° | 180.0° |
| C21 | C22 | C26 | C23 | 179.9° | 179.9° |
| C22 | C21 | N25 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | C24 | 0.3° | 0.1° |
| C22 | C21 | C20 | H1 | 179.5° | 179.9° |
| C21 | C22 | C26 | H3 | 179.7° | 180.0° |
| C21 | C22 | C23 | H14 | 179.7° | 180.0° |
| C22 | C21 | N25 | H18 | 179.9° | 180.0° |
| C26 | C22 | C23 | C24 | 179.8° | 179.9° |
| C26 | C22 | C23 | H14 | 0.2° | 0.1° |
| C22 | C26 | C27 | H15 | 179.4° | 179.7° |
| N25 | C24 | C23 | C22 | 0.3° | 0.0° |
| N25 | C24 | C23 | H2 | 180.0° | 180.0° |
| N25 | C24 | C23 | H14 | 179.7° | 180.0° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C22 | C23 | C24 | H2 | 179.7° | 180.0° |
| C23 | C22 | C26 | H3 | 0.4° | 0.1° |
| C23 | C24 | N25 | H18 | 179.8° | 180.0° |
| H2 | C24 | C23 | H14 | 0.3° | 0.0° |
| H2 | C24 | N25 | H18 | 0.2° | 0.0° |
| H3 | C26 | C27 | H15 | 0.6° | 0.2° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | C02 | H7 | 60.5° | 60.1° |
| H4 | C01 | C02 | H8 | 60.5° | 60.0° |
| H5 | C01 | C02 | H7 | 59.5° | 60.0° |
| H5 | C01 | C02 | H8 | 179.5° | 180.0° |
| H6 | C01 | C02 | H7 | 179.5° | 180.0° |
| H6 | C01 | C02 | H8 | 59.5° | 60.0° |
| H10 | C07 | H11 | H12 | 120.0° | 120.0° |
| H16 | N14 | N15 | H17 | 34.4° | 125.0° |
